Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL357350

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CCOC(=O)OC[C@H]1Cc2cc(OC)c(OC)c(OC)c2-c2ccc(SC)c(=O)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL357350
Phase Preclinical
Structure Type MOL
InChI Key GJDFITGUYGAUEY-CQSZACIVSA-N
5
Targets
9
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

446.5
MW (Da)
4.27
ALogP
8
HBA
0
HBD
80.3
PSA (Ų)
0.46
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H26O7S
MW 446.52
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness 0.76

Activity Summary

IC50 9 meas. best 7.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KB
CHEMBL398
 IC50 7.96 7.96 11.0 1
P388
CHEMBL389
 IC50 7.8 7.8 16.0 1
HCT-8
CHEMBL613510
 IC50 6.75 6.75 179.0 1
Tubulin
CHEMBL2094134
 IC50 5.43 5.4 3700.0 2
Unchecked
CHEMBL612545
 IC50 5.43 5.43 3700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
KB IC50 = 11.0 nM 7.96 Antiproliferative activity against human KB cells incubated for 36 hrs 32432867
P388 IC50 = 16.0 nM 7.8 Antiproliferative activity against mouse P388 cells incubated for 36 hrs 32432867
HCT-8 IC50 = 179.0 nM 6.75 Antiproliferative activity against human HCT-8 cells incubated for 36 hrs 32432867
Tubulin IC50 = 3700.0 nM 5.43 Inhibition of tubulin polymerization with preincubation for 15 minutes at 37 deg... 8496935
Unchecked IC50 = 3700.0 nM 5.43 Inhibition of bovine brain tubulin polymerization preincubated for 15 mins follo... 32432867
Tubulin IC50 = 4300.0 nM 5.37 Evaluated for the inhibition of tubulin polymerization without pre-incubation 8496935

Literature References

PubMed DOI Target Context # Activities
8496935 10.1021/jm00057a004 Tubulin 3
32432867 10.1021/acs.jmedchem.0c00222 Unchecked 2
8496935 10.1021/jm00057a004 KB 1
8496935 10.1021/jm00057a004 A549 1
8496935 10.1021/jm00057a004 HCT-8 1
8496935 10.1021/jm00057a004 P388 1
8496935 10.1021/jm00057a004 RPMI-7951 1
8496935 10.1021/jm00057a004 TE-671 1
8496935 10.1021/jm00057a004 Tubulin beta chain 1
32432867 10.1021/acs.jmedchem.0c00222 KB 1
32432867 10.1021/acs.jmedchem.0c00222 P388 1
32432867 10.1021/acs.jmedchem.0c00222 A549 1
32432867 10.1021/acs.jmedchem.0c00222 RPMI-7951 1
32432867 10.1021/acs.jmedchem.0c00222 HCT-8 1
32432867 10.1021/acs.jmedchem.0c00222 TE-671 1

Data from ChEMBL 36 via Core Engine